GENERAL INFO
| Title: | Cypermethrin_beta_CONF235_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457228 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721164 |
| Cl2 | C14 | 1.722928 |
| O3 | C15 | 1.421260 |
| O3 | C13 | 1.343889 |
| O4 | C13 | 1.203541 |
| O5 | C23 | 1.371117 |
| O5 | C20 | 1.361725 |
| N6 | C17 | 1.148255 |
| C7 | C9 | 1.515595 |
| C7 | C10 | 1.508787 |
| C7 | C11 | 1.510131 |
| C7 | C8 | 1.499545 |
| C8 | C9 | 1.521373 |
| C8 | H29 | 1.084011 |
| C8 | C12 | 1.467110 |
| C9 | H30 | 1.083939 |
| C9 | C13 | 1.472164 |
| C10 | H33 | 1.091488 |
| C10 | H32 | 1.087246 |
| C10 | H31 | 1.091358 |
| C11 | H36 | 1.091298 |
| C11 | H34 | 1.089175 |
| C11 | H35 | 1.091525 |
| C12 | C14 | 1.326991 |
| C12 | H37 | 1.083325 |
| C15 | C16 | 1.511202 |
| C15 | H38 | 1.095102 |
| C15 | C17 | 1.464784 |
| C16 | C18 | 1.385337 |
| C16 | C19 | 1.390073 |
| C18 | C20 | 1.388936 |
| C18 | H39 | 1.083538 |
| C19 | H40 | 1.082820 |
| C19 | C21 | 1.385612 |
| C20 | C22 | 1.388922 |
| C21 | C22 | 1.387887 |
| C21 | H41 | 1.082003 |
| C22 | H42 | 1.082489 |
| C23 | C24 | 1.389348 |
| C23 | C25 | 1.386187 |
| C24 | H43 | 1.083133 |
| C24 | C26 | 1.386996 |
| C25 | H44 | 1.082838 |
| C25 | C27 | 1.388203 |
| C26 | H45 | 1.082364 |
| C26 | C28 | 1.388877 |
| C27 | H46 | 1.082360 |
| C27 | C28 | 1.387569 |
| C28 | H47 | 1.082032 |
Solvation input
| CPCM Dielectric | -0.03159116Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68665198 | Eh |
| Nuclear Repulsion | 2694.50972716 | Eh |
| Electronic Energy | -4745.19637913 | Eh |
| One Electron Energy | -8164.54949278 | Eh |
| Two Electron Energy | 3419.35311365 | Eh |
| Potential Energy | -4095.16091282 | Eh |
| Kinetic Energy | 2044.47426084 | Eh |
| Virial Ratio | 2.00303863 | |
| Dispersion correction | -0.022798320 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.63741 | -14.83131 | -1.19390 |
| y | 0.91566 | -1.12111 | -0.20545 |
| z | 15.23532 | -15.13880 | 0.09652 |
| μ [Debye] | 3.08902 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68665198 | Eh |
| Final Single Point Energy | -2050.70945029 | |
| CPCM Dielectric | -0.03159116 | Eh |
| Nuclear Repulsion | 2694.50972716 | Eh |
| Dispersion correction | -0.022798320 | Eh |
Report data
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